USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 SER OG : rot -34:sc= 0.287 USER MOD Set 1.2: A 47 THR OG1 : rot -70:sc= 0.668 USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0.0409 USER MOD Set 2.2: A 33 ASN : amide:sc= 0.192 K(o=0.23,f=-9.2!) USER MOD Single : A 5 SER OG : rot 28:sc= 0.0777 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.757 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 120:sc= -0.236 USER MOD Single : A 26 SER OG : rot -137:sc= -0.706 USER MOD Single : A 28 ASN : amide:sc= -1.6 K(o=-1.6,f=-4.5!) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0742) USER MOD Single : A 30 THR OG1 : rot -53:sc= 1.46 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.031 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -4.21 K(o=-4.2,f=-11!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.166 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS :FLIP no HD1:sc= -1.32 F(o=-2.5,f=-1.3) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.754 5.526 3.489 1.00 0.00 N ATOM 59 CA SER A 5 6.027 4.291 2.772 1.00 0.00 C ATOM 60 C SER A 5 5.817 3.084 3.692 1.00 0.00 C ATOM 61 O SER A 5 6.774 2.584 4.290 1.00 0.00 O ATOM 62 CB SER A 5 7.419 4.283 2.161 1.00 0.00 C ATOM 63 OG SER A 5 7.628 5.406 1.323 1.00 0.00 O ATOM 0 HA SER A 5 5.320 4.224 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.165 4.277 2.955 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.559 3.368 1.585 1.00 0.00 H new ATOM 0 HG SER A 5 7.065 6.149 1.626 1.00 0.00 H new ATOM 69 N VAL A 6 4.676 2.426 3.503 1.00 0.00 N ATOM 70 CA VAL A 6 4.514 1.027 3.905 1.00 0.00 C ATOM 71 C VAL A 6 5.507 0.153 3.145 1.00 0.00 C ATOM 72 O VAL A 6 6.046 0.565 2.116 1.00 0.00 O ATOM 73 CB VAL A 6 3.042 0.608 3.721 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.815 -0.881 3.947 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.111 1.436 4.594 1.00 0.00 C ATOM 0 H VAL A 6 3.848 2.838 3.074 1.00 0.00 H new ATOM 0 HA VAL A 6 4.743 0.896 4.963 1.00 0.00 H new ATOM 0 HB VAL A 6 2.801 0.808 2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.760 -1.114 3.803 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.413 -1.452 3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.109 -1.144 4.963 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.082 1.112 4.438 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.379 1.301 5.642 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.204 2.489 4.329 1.00 0.00 H new ATOM 85 N ASP A 7 5.936 -0.923 3.801 1.00 0.00 N ATOM 86 CA ASP A 7 7.084 -1.693 3.337 1.00 0.00 C ATOM 87 C ASP A 7 6.674 -2.627 2.204 1.00 0.00 C ATOM 88 O ASP A 7 5.609 -3.242 2.243 1.00 0.00 O ATOM 89 CB ASP A 7 7.798 -2.388 4.494 1.00 0.00 C ATOM 90 CG ASP A 7 9.300 -2.176 4.486 1.00 0.00 C ATOM 91 OD1 ASP A 7 9.789 -1.091 4.832 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.997 -3.165 4.169 1.00 0.00 O ATOM 0 H ASP A 7 5.506 -1.280 4.654 1.00 0.00 H new ATOM 0 HA ASP A 7 7.826 -1.013 2.918 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.391 -2.021 5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.589 -3.457 4.452 1.00 0.00 H new ATOM 97 N CYS A 8 7.456 -2.600 1.127 1.00 0.00 N ATOM 98 CA CYS A 8 7.027 -3.198 -0.135 1.00 0.00 C ATOM 99 C CYS A 8 8.188 -3.980 -0.752 1.00 0.00 C ATOM 100 O CYS A 8 8.381 -3.999 -1.966 1.00 0.00 O ATOM 101 CB CYS A 8 6.473 -2.154 -1.096 1.00 0.00 C ATOM 102 SG CYS A 8 5.177 -1.091 -0.419 1.00 0.00 S ATOM 0 H CYS A 8 8.383 -2.174 1.102 1.00 0.00 H new ATOM 0 HA CYS A 8 6.210 -3.890 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.295 -1.525 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.079 -2.665 -1.974 1.00 0.00 H new ATOM 107 N SER A 9 9.121 -4.357 0.130 1.00 0.00 N ATOM 108 CA SER A 9 10.412 -4.866 -0.289 1.00 0.00 C ATOM 109 C SER A 9 10.296 -6.220 -0.978 1.00 0.00 C ATOM 110 O SER A 9 11.300 -6.764 -1.457 1.00 0.00 O ATOM 111 CB SER A 9 11.394 -4.931 0.880 1.00 0.00 C ATOM 112 OG SER A 9 12.060 -3.696 1.062 1.00 0.00 O ATOM 0 H SER A 9 8.995 -4.315 1.141 1.00 0.00 H new ATOM 0 HA SER A 9 10.806 -4.161 -1.021 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.860 -5.196 1.792 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.126 -5.718 0.699 1.00 0.00 H new ATOM 0 HG SER A 9 12.680 -3.767 1.817 1.00 0.00 H new ATOM 118 N GLU A 10 9.175 -6.891 -0.736 1.00 0.00 N ATOM 119 CA GLU A 10 9.060 -8.323 -0.983 1.00 0.00 C ATOM 120 C GLU A 10 7.685 -8.651 -1.555 1.00 0.00 C ATOM 121 O GLU A 10 7.089 -9.679 -1.231 1.00 0.00 O ATOM 122 CB GLU A 10 9.312 -9.040 0.347 1.00 0.00 C ATOM 123 CG GLU A 10 8.973 -8.529 1.625 1.00 0.00 C ATOM 124 CD GLU A 10 7.860 -7.531 1.722 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.882 -7.831 0.999 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.016 -6.396 2.166 1.00 0.00 O ATOM 0 H GLU A 10 8.327 -6.461 -0.366 1.00 0.00 H new ATOM 0 HA GLU A 10 9.792 -8.656 -1.719 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.809 -10.004 0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.383 -9.241 0.380 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.717 -9.375 2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.867 -8.071 2.047 1.00 0.00 H new ATOM 133 N TYR A 11 7.365 -7.959 -2.651 1.00 0.00 N ATOM 134 CA TYR A 11 6.113 -8.192 -3.357 1.00 0.00 C ATOM 135 C TYR A 11 6.407 -8.540 -4.825 1.00 0.00 C ATOM 136 O TYR A 11 7.531 -8.307 -5.280 1.00 0.00 O ATOM 137 CB TYR A 11 5.194 -6.957 -3.266 1.00 0.00 C ATOM 138 CG TYR A 11 4.569 -6.748 -1.905 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.343 -6.285 -0.839 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.245 -7.111 -1.647 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.783 -6.072 0.418 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.704 -7.014 -0.366 1.00 0.00 C ATOM 143 CZ TYR A 11 3.488 -6.508 0.670 1.00 0.00 C ATOM 144 OH TYR A 11 2.997 -6.364 1.938 1.00 0.00 O ATOM 0 H TYR A 11 7.956 -7.237 -3.064 1.00 0.00 H new ATOM 0 HA TYR A 11 5.595 -9.029 -2.889 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.770 -6.070 -3.529 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.400 -7.053 -4.007 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.394 -6.089 -0.992 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.628 -7.474 -2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.350 -5.573 1.190 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.688 -7.328 -0.178 1.00 0.00 H new ATOM 0 HH TYR A 11 2.080 -6.709 1.975 1.00 0.00 H new ATOM 154 N PRO A 12 5.527 -9.318 -5.469 1.00 0.00 N ATOM 155 CA PRO A 12 4.112 -9.380 -5.061 1.00 0.00 C ATOM 156 C PRO A 12 3.821 -10.748 -4.472 1.00 0.00 C ATOM 157 O PRO A 12 4.717 -11.582 -4.319 1.00 0.00 O ATOM 158 CB PRO A 12 3.508 -8.941 -6.389 1.00 0.00 C ATOM 159 CG PRO A 12 4.546 -9.248 -7.459 1.00 0.00 C ATOM 160 CD PRO A 12 5.773 -9.822 -6.770 1.00 0.00 C ATOM 0 HA PRO A 12 3.715 -8.770 -4.249 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.578 -9.474 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.269 -7.878 -6.374 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.148 -9.959 -8.184 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.806 -8.344 -8.009 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.809 -10.911 -6.804 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.708 -9.459 -7.196 1.00 0.00 H new ATOM 168 N LYS A 13 2.608 -10.899 -3.941 1.00 0.00 N ATOM 169 CA LYS A 13 2.269 -12.048 -3.111 1.00 0.00 C ATOM 170 C LYS A 13 1.139 -12.849 -3.762 1.00 0.00 C ATOM 171 O LYS A 13 0.517 -12.363 -4.717 1.00 0.00 O ATOM 172 CB LYS A 13 1.831 -11.626 -1.708 1.00 0.00 C ATOM 173 CG LYS A 13 2.880 -10.811 -0.950 1.00 0.00 C ATOM 174 CD LYS A 13 2.547 -10.634 0.520 1.00 0.00 C ATOM 175 CE LYS A 13 2.916 -11.775 1.378 1.00 0.00 C ATOM 176 NZ LYS A 13 1.844 -12.128 2.318 1.00 0.00 N ATOM 0 H LYS A 13 1.844 -10.236 -4.073 1.00 0.00 H new ATOM 0 HA LYS A 13 3.166 -12.661 -3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.915 -11.039 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.590 -12.518 -1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.849 -11.303 -1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.976 -9.830 -1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.053 -9.742 0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.476 -10.456 0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.149 -12.637 0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.821 -11.532 1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.145 -12.934 2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.639 -11.314 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.988 -12.386 1.787 1.00 0.00 H new ATOM 190 N PRO A 14 0.997 -14.145 -3.456 1.00 0.00 N ATOM 191 CA PRO A 14 -0.128 -14.955 -3.939 1.00 0.00 C ATOM 192 C PRO A 14 -1.126 -15.152 -2.813 1.00 0.00 C ATOM 193 O PRO A 14 -1.906 -16.106 -2.808 1.00 0.00 O ATOM 194 CB PRO A 14 0.693 -16.121 -4.482 1.00 0.00 C ATOM 195 CG PRO A 14 2.017 -16.101 -3.735 1.00 0.00 C ATOM 196 CD PRO A 14 2.034 -14.879 -2.831 1.00 0.00 C ATOM 0 HA PRO A 14 -0.817 -14.590 -4.701 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.174 -17.067 -4.326 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.852 -16.017 -5.555 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.135 -17.011 -3.146 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.849 -16.066 -4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.816 -15.119 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.990 -14.356 -2.844 1.00 0.00 H new ATOM 204 N ALA A 15 -1.161 -14.188 -1.896 1.00 0.00 N ATOM 205 CA ALA A 15 -2.193 -14.153 -0.867 1.00 0.00 C ATOM 206 C ALA A 15 -2.073 -12.881 -0.036 1.00 0.00 C ATOM 207 O ALA A 15 -0.995 -12.302 0.091 1.00 0.00 O ATOM 208 CB ALA A 15 -2.100 -15.396 0.013 1.00 0.00 C ATOM 0 H ALA A 15 -0.488 -13.423 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.171 -14.148 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.876 -15.359 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.237 -16.287 -0.600 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.121 -15.431 0.491 1.00 0.00 H new ATOM 214 N CYS A 16 -3.224 -12.377 0.401 1.00 0.00 N ATOM 215 CA CYS A 16 -3.282 -11.082 1.066 1.00 0.00 C ATOM 216 C CYS A 16 -4.254 -11.132 2.241 1.00 0.00 C ATOM 217 O CYS A 16 -5.342 -11.702 2.134 1.00 0.00 O ATOM 218 CB CYS A 16 -3.651 -9.973 0.082 1.00 0.00 C ATOM 219 SG CYS A 16 -2.522 -9.822 -1.325 1.00 0.00 S ATOM 0 H CYS A 16 -4.125 -12.845 0.306 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.291 -10.851 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.658 -10.156 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.677 -9.023 0.616 1.00 0.00 H new ATOM 224 N THR A 17 -3.974 -10.303 3.244 1.00 0.00 N ATOM 225 CA THR A 17 -4.924 -10.051 4.317 1.00 0.00 C ATOM 226 C THR A 17 -6.204 -9.432 3.760 1.00 0.00 C ATOM 227 O THR A 17 -6.216 -8.922 2.637 1.00 0.00 O ATOM 228 CB THR A 17 -4.305 -9.126 5.446 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.464 -8.150 4.752 1.00 0.00 O ATOM 230 CG2 THR A 17 -3.532 -9.892 6.518 1.00 0.00 C ATOM 0 H THR A 17 -3.094 -9.795 3.333 1.00 0.00 H new ATOM 0 HA THR A 17 -5.165 -11.010 4.776 1.00 0.00 H new ATOM 0 HB THR A 17 -5.104 -8.642 6.007 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.054 -7.547 5.407 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.139 -9.191 7.254 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.198 -10.600 7.011 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.706 -10.432 6.055 1.00 0.00 H new ATOM 238 N LEU A 18 -7.310 -9.684 4.457 1.00 0.00 N ATOM 239 CA LEU A 18 -8.632 -9.416 3.891 1.00 0.00 C ATOM 240 C LEU A 18 -9.151 -8.067 4.368 1.00 0.00 C ATOM 241 O LEU A 18 -9.883 -7.378 3.656 1.00 0.00 O ATOM 242 CB LEU A 18 -9.545 -10.597 4.245 1.00 0.00 C ATOM 243 CG LEU A 18 -8.908 -11.976 4.297 1.00 0.00 C ATOM 244 CD1 LEU A 18 -9.995 -13.004 4.592 1.00 0.00 C ATOM 245 CD2 LEU A 18 -8.213 -12.307 2.985 1.00 0.00 C ATOM 0 H LEU A 18 -7.320 -10.068 5.402 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.594 -9.338 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.996 -10.396 5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.356 -10.627 3.518 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.153 -11.993 5.083 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.553 -14.000 4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.462 -12.775 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.748 -12.973 3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.766 -13.299 3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.940 -12.289 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.434 -11.570 2.790 1.00 0.00 H new ATOM 257 N GLU A 19 -8.546 -7.581 5.454 1.00 0.00 N ATOM 258 CA GLU A 19 -8.948 -6.305 6.033 1.00 0.00 C ATOM 259 C GLU A 19 -8.736 -5.175 5.033 1.00 0.00 C ATOM 260 O GLU A 19 -7.698 -5.082 4.383 1.00 0.00 O ATOM 261 CB GLU A 19 -8.121 -6.097 7.307 1.00 0.00 C ATOM 262 CG GLU A 19 -8.459 -6.627 8.581 1.00 0.00 C ATOM 263 CD GLU A 19 -8.124 -8.064 8.836 1.00 0.00 C ATOM 264 OE1 GLU A 19 -7.714 -8.835 7.984 1.00 0.00 O ATOM 265 OE2 GLU A 19 -8.238 -8.370 10.043 1.00 0.00 O ATOM 0 H GLU A 19 -7.783 -8.049 5.944 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.010 -6.307 6.280 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.121 -6.467 7.082 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.039 -5.018 7.441 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.961 -6.024 9.340 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.532 -6.500 8.726 1.00 0.00 H new ATOM 272 N TYR A 20 -9.807 -4.411 4.805 1.00 0.00 N ATOM 273 CA TYR A 20 -9.696 -3.206 3.988 1.00 0.00 C ATOM 274 C TYR A 20 -9.118 -2.062 4.814 1.00 0.00 C ATOM 275 O TYR A 20 -9.673 -1.670 5.839 1.00 0.00 O ATOM 276 CB TYR A 20 -11.047 -2.822 3.363 1.00 0.00 C ATOM 277 CG TYR A 20 -11.031 -1.534 2.567 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.493 -1.511 1.279 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.704 -0.396 3.017 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.577 -0.376 0.479 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.786 0.754 2.234 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.222 0.755 0.959 1.00 0.00 C ATOM 283 OH TYR A 20 -11.317 1.839 0.131 1.00 0.00 O ATOM 0 H TYR A 20 -10.741 -4.601 5.167 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.013 -3.413 3.164 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.374 -3.632 2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.788 -2.733 4.158 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.001 -2.393 0.896 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.170 -0.407 3.991 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.143 -0.375 -0.510 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.282 1.636 2.611 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.261 2.053 -0.021 1.00 0.00 H new ATOM 293 N ARG A 21 -7.850 -1.755 4.523 1.00 0.00 N ATOM 294 CA ARG A 21 -7.176 -0.650 5.197 1.00 0.00 C ATOM 295 C ARG A 21 -6.494 0.242 4.149 1.00 0.00 C ATOM 296 O ARG A 21 -5.358 -0.035 3.757 1.00 0.00 O ATOM 297 CB ARG A 21 -6.131 -1.156 6.200 1.00 0.00 C ATOM 298 CG ARG A 21 -6.710 -1.882 7.406 1.00 0.00 C ATOM 299 CD ARG A 21 -5.684 -2.095 8.466 1.00 0.00 C ATOM 300 NE ARG A 21 -4.746 -3.153 8.117 1.00 0.00 N ATOM 301 CZ ARG A 21 -3.549 -2.920 7.576 1.00 0.00 C ATOM 302 NH1 ARG A 21 -3.208 -1.713 7.135 1.00 0.00 N ATOM 303 NH2 ARG A 21 -2.695 -3.933 7.424 1.00 0.00 N ATOM 0 H ARG A 21 -7.280 -2.249 3.836 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.923 -0.080 5.749 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.445 -1.827 5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.543 -0.308 6.551 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.540 -1.305 7.814 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.114 -2.844 7.092 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.137 -1.167 8.632 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.179 -2.345 9.404 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.018 -4.120 8.295 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.868 -0.939 7.206 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.286 -1.561 6.725 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.960 -4.872 7.720 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.777 -3.768 7.012 1.00 0.00 H new ATOM 317 N PRO A 22 -7.239 1.157 3.474 1.00 0.00 N ATOM 318 CA PRO A 22 -6.866 1.648 2.149 1.00 0.00 C ATOM 319 C PRO A 22 -5.490 2.304 2.219 1.00 0.00 C ATOM 320 O PRO A 22 -5.182 3.037 3.158 1.00 0.00 O ATOM 321 CB PRO A 22 -8.102 2.467 1.821 1.00 0.00 C ATOM 322 CG PRO A 22 -8.727 2.818 3.164 1.00 0.00 C ATOM 323 CD PRO A 22 -8.348 1.729 4.134 1.00 0.00 C ATOM 0 HA PRO A 22 -6.681 0.948 1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.840 3.366 1.263 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.796 1.899 1.202 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.368 3.786 3.514 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.811 2.893 3.075 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.086 2.124 5.116 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -9.154 1.011 4.284 1.00 0.00 H new ATOM 331 N LEU A 23 -4.797 2.265 1.079 1.00 0.00 N ATOM 332 CA LEU A 23 -3.621 3.091 0.867 1.00 0.00 C ATOM 333 C LEU A 23 -3.640 3.717 -0.521 1.00 0.00 C ATOM 334 O LEU A 23 -3.812 3.030 -1.528 1.00 0.00 O ATOM 335 CB LEU A 23 -2.377 2.220 1.142 1.00 0.00 C ATOM 336 CG LEU A 23 -2.253 1.668 2.548 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.517 0.168 2.581 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.868 1.968 3.104 1.00 0.00 C ATOM 0 H LEU A 23 -5.036 1.665 0.289 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.602 3.936 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.381 1.384 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.488 2.812 0.925 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.005 2.154 3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.420 -0.196 3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.525 -0.032 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.795 -0.343 1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.787 1.568 4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.113 1.505 2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.711 3.046 3.127 1.00 0.00 H new ATOM 350 N CYS A 24 -3.743 5.049 -0.534 1.00 0.00 N ATOM 351 CA CYS A 24 -3.799 5.788 -1.788 1.00 0.00 C ATOM 352 C CYS A 24 -2.406 5.904 -2.397 1.00 0.00 C ATOM 353 O CYS A 24 -1.421 6.121 -1.691 1.00 0.00 O ATOM 354 CB CYS A 24 -4.438 7.161 -1.588 1.00 0.00 C ATOM 355 SG CYS A 24 -5.001 7.951 -3.115 1.00 0.00 S ATOM 0 H CYS A 24 -3.789 5.629 0.304 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.428 5.237 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.287 7.059 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.717 7.816 -1.098 1.00 0.00 H new ATOM 360 N GLY A 25 -2.375 5.992 -3.725 1.00 0.00 N ATOM 361 CA GLY A 25 -1.126 6.183 -4.444 1.00 0.00 C ATOM 362 C GLY A 25 -1.084 7.567 -5.084 1.00 0.00 C ATOM 363 O GLY A 25 -2.093 8.270 -5.143 1.00 0.00 O ATOM 0 H GLY A 25 -3.201 5.934 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.285 6.066 -3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.021 5.417 -5.213 1.00 0.00 H new ATOM 367 N SER A 26 0.034 7.855 -5.745 1.00 0.00 N ATOM 368 CA SER A 26 0.126 9.010 -6.627 1.00 0.00 C ATOM 369 C SER A 26 -0.879 8.893 -7.768 1.00 0.00 C ATOM 370 O SER A 26 -1.169 9.869 -8.460 1.00 0.00 O ATOM 371 CB SER A 26 1.542 9.198 -7.157 1.00 0.00 C ATOM 372 OG SER A 26 2.507 8.985 -6.142 1.00 0.00 O ATOM 0 H SER A 26 0.889 7.302 -5.685 1.00 0.00 H new ATOM 0 HA SER A 26 -0.120 9.897 -6.044 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.719 8.506 -7.980 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.651 10.205 -7.559 1.00 0.00 H new ATOM 0 HG SER A 26 3.200 9.675 -6.200 1.00 0.00 H new ATOM 378 N ASP A 27 -1.222 7.650 -8.095 1.00 0.00 N ATOM 379 CA ASP A 27 -2.063 7.368 -9.249 1.00 0.00 C ATOM 380 C ASP A 27 -3.424 8.031 -9.102 1.00 0.00 C ATOM 381 O ASP A 27 -4.096 8.339 -10.084 1.00 0.00 O ATOM 382 CB ASP A 27 -2.125 5.868 -9.543 1.00 0.00 C ATOM 383 CG ASP A 27 -2.693 5.058 -8.393 1.00 0.00 C ATOM 384 OD1 ASP A 27 -2.082 4.976 -7.316 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.863 4.640 -8.538 1.00 0.00 O ATOM 0 H ASP A 27 -0.929 6.823 -7.575 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.609 7.813 -10.134 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.735 5.703 -10.431 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.122 5.507 -9.773 1.00 0.00 H new ATOM 390 N ASN A 28 -3.757 8.398 -7.868 1.00 0.00 N ATOM 391 CA ASN A 28 -5.036 9.000 -7.551 1.00 0.00 C ATOM 392 C ASN A 28 -6.122 7.969 -7.311 1.00 0.00 C ATOM 393 O ASN A 28 -7.208 8.297 -6.815 1.00 0.00 O ATOM 394 CB ASN A 28 -5.390 10.183 -8.427 1.00 0.00 C ATOM 395 CG ASN A 28 -6.373 9.934 -9.547 1.00 0.00 C ATOM 396 OD1 ASN A 28 -6.649 8.785 -9.930 1.00 0.00 O ATOM 397 ND2 ASN A 28 -6.919 11.019 -10.107 1.00 0.00 N ATOM 0 H ASN A 28 -3.142 8.284 -7.062 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.934 9.478 -6.577 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.795 10.969 -7.789 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -4.469 10.570 -8.864 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.584 10.917 -10.873 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.670 11.948 -9.768 1.00 0.00 H new ATOM 404 N LYS A 29 -5.744 6.697 -7.418 1.00 0.00 N ATOM 405 CA LYS A 29 -6.634 5.601 -7.066 1.00 0.00 C ATOM 406 C LYS A 29 -6.181 4.942 -5.766 1.00 0.00 C ATOM 407 O LYS A 29 -5.149 5.302 -5.200 1.00 0.00 O ATOM 408 CB LYS A 29 -6.699 4.539 -8.165 1.00 0.00 C ATOM 409 CG LYS A 29 -8.104 3.973 -8.388 1.00 0.00 C ATOM 410 CD LYS A 29 -8.202 3.085 -9.612 1.00 0.00 C ATOM 411 CE LYS A 29 -9.036 1.881 -9.439 1.00 0.00 C ATOM 412 NZ LYS A 29 -8.415 0.905 -8.534 1.00 0.00 N ATOM 0 H LYS A 29 -4.824 6.403 -7.747 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.629 6.029 -6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.338 4.971 -9.098 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.024 3.722 -7.910 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.403 3.403 -7.508 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.809 4.798 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.604 3.672 -10.438 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.197 2.775 -9.900 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.011 2.169 -9.047 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.208 1.417 -10.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.892 -0.014 -8.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.408 0.801 -8.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.504 1.236 -7.552 1.00 0.00 H new ATOM 426 N THR A 30 -7.111 4.205 -5.160 1.00 0.00 N ATOM 427 CA THR A 30 -6.865 3.584 -3.868 1.00 0.00 C ATOM 428 C THR A 30 -6.440 2.129 -4.049 1.00 0.00 C ATOM 429 O THR A 30 -6.837 1.470 -5.011 1.00 0.00 O ATOM 430 CB THR A 30 -8.137 3.678 -2.924 1.00 0.00 C ATOM 431 OG1 THR A 30 -8.853 4.886 -3.334 1.00 0.00 O ATOM 432 CG2 THR A 30 -7.801 3.687 -1.434 1.00 0.00 C ATOM 0 H THR A 30 -8.038 4.026 -5.545 1.00 0.00 H new ATOM 0 HA THR A 30 -6.055 4.131 -3.386 1.00 0.00 H new ATOM 0 HB THR A 30 -8.752 2.785 -3.040 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.238 5.649 -3.327 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.721 3.753 -0.854 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.274 2.769 -1.174 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.168 4.545 -1.209 1.00 0.00 H new ATOM 440 N TYR A 31 -5.915 1.563 -2.960 1.00 0.00 N ATOM 441 CA TYR A 31 -5.510 0.164 -2.959 1.00 0.00 C ATOM 442 C TYR A 31 -6.086 -0.559 -1.752 1.00 0.00 C ATOM 443 O TYR A 31 -6.250 0.011 -0.675 1.00 0.00 O ATOM 444 CB TYR A 31 -3.972 0.035 -3.005 1.00 0.00 C ATOM 445 CG TYR A 31 -3.366 0.361 -4.354 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.654 -0.435 -5.464 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.651 1.542 -4.562 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.218 -0.087 -6.738 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.191 1.897 -5.829 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.482 1.076 -6.917 1.00 0.00 C ATOM 451 OH TYR A 31 -2.137 1.425 -8.194 1.00 0.00 O ATOM 0 H TYR A 31 -5.763 2.050 -2.077 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.909 -0.308 -3.857 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.540 0.697 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.695 -0.983 -2.730 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.228 -1.340 -5.331 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.450 2.194 -3.724 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.451 -0.718 -7.583 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.614 2.800 -5.966 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.624 2.260 -8.178 1.00 0.00 H new ATOM 461 N GLY A 32 -6.343 -1.858 -1.925 1.00 0.00 N ATOM 462 CA GLY A 32 -7.134 -2.603 -0.949 1.00 0.00 C ATOM 463 C GLY A 32 -6.473 -2.580 0.421 1.00 0.00 C ATOM 464 O GLY A 32 -7.107 -2.253 1.426 1.00 0.00 O ATOM 0 H GLY A 32 -6.019 -2.407 -2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.133 -2.173 -0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.252 -3.634 -1.282 1.00 0.00 H new ATOM 468 N ASN A 33 -5.142 -2.652 0.408 1.00 0.00 N ATOM 469 CA ASN A 33 -4.367 -2.600 1.640 1.00 0.00 C ATOM 470 C ASN A 33 -2.877 -2.533 1.326 1.00 0.00 C ATOM 471 O ASN A 33 -2.466 -1.964 0.314 1.00 0.00 O ATOM 472 CB ASN A 33 -4.760 -3.722 2.599 1.00 0.00 C ATOM 473 CG ASN A 33 -4.512 -5.109 2.037 1.00 0.00 C ATOM 474 OD1 ASN A 33 -3.809 -5.272 1.029 1.00 0.00 O ATOM 475 ND2 ASN A 33 -5.077 -6.122 2.695 1.00 0.00 N ATOM 0 H ASN A 33 -4.583 -2.746 -0.440 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.605 -1.681 2.176 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.201 -3.609 3.528 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.816 -3.623 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.938 -7.080 2.373 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.648 -5.939 3.520 1.00 0.00 H new ATOM 482 N LYS A 34 -2.073 -2.974 2.288 1.00 0.00 N ATOM 483 CA LYS A 34 -0.625 -2.919 2.152 1.00 0.00 C ATOM 484 C LYS A 34 -0.151 -3.924 1.104 1.00 0.00 C ATOM 485 O LYS A 34 0.727 -3.618 0.296 1.00 0.00 O ATOM 486 CB LYS A 34 0.081 -3.212 3.477 1.00 0.00 C ATOM 487 CG LYS A 34 -0.509 -4.396 4.245 1.00 0.00 C ATOM 488 CD LYS A 34 0.413 -5.601 4.278 1.00 0.00 C ATOM 489 CE LYS A 34 1.776 -5.324 4.765 1.00 0.00 C ATOM 490 NZ LYS A 34 2.174 -6.235 5.846 1.00 0.00 N ATOM 0 H LYS A 34 -2.400 -3.372 3.168 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.370 -1.906 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.135 -3.408 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.034 -2.323 4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.729 -4.086 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.456 -4.683 3.788 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.035 -6.366 4.911 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.479 -6.018 3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.481 -5.414 3.938 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.831 -4.295 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.139 -6.004 6.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.518 -6.132 6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.147 -7.216 5.501 1.00 0.00 H new ATOM 504 N CYS A 35 -0.989 -4.943 0.896 1.00 0.00 N ATOM 505 CA CYS A 35 -0.718 -5.942 -0.128 1.00 0.00 C ATOM 506 C CYS A 35 -0.971 -5.363 -1.518 1.00 0.00 C ATOM 507 O CYS A 35 -0.217 -5.635 -2.456 1.00 0.00 O ATOM 508 CB CYS A 35 -1.538 -7.209 0.106 1.00 0.00 C ATOM 509 SG CYS A 35 -0.942 -8.659 -0.798 1.00 0.00 S ATOM 0 H CYS A 35 -1.851 -5.093 1.420 1.00 0.00 H new ATOM 0 HA CYS A 35 0.334 -6.221 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.539 -7.435 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.572 -7.017 -0.180 1.00 0.00 H new ATOM 514 N ASN A 36 -2.174 -4.823 -1.697 1.00 0.00 N ATOM 515 CA ASN A 36 -2.648 -4.436 -3.018 1.00 0.00 C ATOM 516 C ASN A 36 -2.086 -3.067 -3.402 1.00 0.00 C ATOM 517 O ASN A 36 -1.729 -2.843 -4.563 1.00 0.00 O ATOM 518 CB ASN A 36 -4.166 -4.540 -3.126 1.00 0.00 C ATOM 519 CG ASN A 36 -4.668 -5.972 -3.166 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.918 -6.525 -4.247 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.731 -6.607 -1.996 1.00 0.00 N ATOM 0 H ASN A 36 -2.836 -4.645 -0.942 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.268 -5.143 -3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.620 -4.027 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.496 -4.021 -4.026 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.994 -7.592 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.516 -6.108 -1.133 1.00 0.00 H new ATOM 528 N PHE A 37 -1.730 -2.298 -2.381 1.00 0.00 N ATOM 529 CA PHE A 37 -0.847 -1.137 -2.566 1.00 0.00 C ATOM 530 C PHE A 37 0.507 -1.600 -3.075 1.00 0.00 C ATOM 531 O PHE A 37 0.975 -1.161 -4.128 1.00 0.00 O ATOM 532 CB PHE A 37 -0.725 -0.275 -1.299 1.00 0.00 C ATOM 533 CG PHE A 37 0.301 0.818 -1.352 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.111 1.835 -2.290 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.437 0.842 -0.539 1.00 0.00 C ATOM 536 CE1 PHE A 37 1.065 2.823 -2.476 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.409 1.835 -0.704 1.00 0.00 C ATOM 538 CZ PHE A 37 2.236 2.797 -1.714 1.00 0.00 C ATOM 0 H PHE A 37 -2.033 -2.450 -1.419 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.298 -0.487 -3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.697 0.174 -1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.490 -0.928 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.794 1.852 -2.880 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.566 0.088 0.223 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.905 3.606 -3.203 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.279 1.862 -0.065 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.014 3.522 -1.903 1.00 0.00 H new ATOM 548 N CYS A 38 1.166 -2.457 -2.298 1.00 0.00 N ATOM 549 CA CYS A 38 2.586 -2.725 -2.509 1.00 0.00 C ATOM 550 C CYS A 38 2.787 -3.568 -3.764 1.00 0.00 C ATOM 551 O CYS A 38 3.727 -3.338 -4.529 1.00 0.00 O ATOM 552 CB CYS A 38 3.216 -3.378 -1.284 1.00 0.00 C ATOM 553 SG CYS A 38 3.563 -2.228 0.073 1.00 0.00 S ATOM 0 H CYS A 38 0.745 -2.972 -1.525 1.00 0.00 H new ATOM 0 HA CYS A 38 3.096 -1.773 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.551 -4.161 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.146 -3.862 -1.582 1.00 0.00 H new ATOM 558 N ASN A 39 1.742 -4.312 -4.119 1.00 0.00 N ATOM 559 CA ASN A 39 1.700 -5.014 -5.392 1.00 0.00 C ATOM 560 C ASN A 39 1.774 -4.022 -6.549 1.00 0.00 C ATOM 561 O ASN A 39 2.457 -4.261 -7.544 1.00 0.00 O ATOM 562 CB ASN A 39 0.515 -5.974 -5.470 1.00 0.00 C ATOM 563 CG ASN A 39 0.682 -7.207 -4.602 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.783 -7.774 -4.518 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.437 -7.724 -4.093 1.00 0.00 N ATOM 0 H ASN A 39 0.913 -4.442 -3.539 1.00 0.00 H new ATOM 0 HA ASN A 39 2.581 -5.650 -5.475 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.391 -5.447 -5.170 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.375 -6.284 -6.506 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.410 -8.622 -3.610 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.320 -7.221 -4.186 1.00 0.00 H new ATOM 572 N ALA A 40 0.912 -3.012 -6.487 1.00 0.00 N ATOM 573 CA ALA A 40 0.727 -2.099 -7.607 1.00 0.00 C ATOM 574 C ALA A 40 1.936 -1.172 -7.735 1.00 0.00 C ATOM 575 O ALA A 40 2.324 -0.803 -8.846 1.00 0.00 O ATOM 576 CB ALA A 40 -0.561 -1.303 -7.435 1.00 0.00 C ATOM 0 H ALA A 40 0.332 -2.806 -5.674 1.00 0.00 H new ATOM 0 HA ALA A 40 0.643 -2.678 -8.527 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.685 -0.625 -8.280 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.408 -1.987 -7.391 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.512 -0.726 -6.511 1.00 0.00 H new ATOM 582 N VAL A 41 2.717 -1.128 -6.656 1.00 0.00 N ATOM 583 CA VAL A 41 4.004 -0.450 -6.671 1.00 0.00 C ATOM 584 C VAL A 41 5.049 -1.308 -7.378 1.00 0.00 C ATOM 585 O VAL A 41 5.812 -0.818 -8.212 1.00 0.00 O ATOM 586 CB VAL A 41 4.414 -0.046 -5.239 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.793 0.600 -5.185 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.370 0.846 -4.588 1.00 0.00 C ATOM 0 H VAL A 41 2.477 -1.556 -5.762 1.00 0.00 H new ATOM 0 HA VAL A 41 3.925 0.474 -7.243 1.00 0.00 H new ATOM 0 HB VAL A 41 4.473 -0.971 -4.666 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.031 0.864 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.538 -0.101 -5.561 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.798 1.499 -5.801 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.694 1.110 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.247 1.754 -5.179 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.419 0.315 -4.536 1.00 0.00 H new ATOM 598 N VAL A 42 5.205 -2.532 -6.883 1.00 0.00 N ATOM 599 CA VAL A 42 6.278 -3.407 -7.340 1.00 0.00 C ATOM 600 C VAL A 42 6.032 -3.887 -8.759 1.00 0.00 C ATOM 601 O VAL A 42 6.966 -4.241 -9.483 1.00 0.00 O ATOM 602 CB VAL A 42 6.497 -4.547 -6.322 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.212 -5.299 -6.001 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.590 -5.501 -6.771 1.00 0.00 C ATOM 0 H VAL A 42 4.603 -2.939 -6.167 1.00 0.00 H new ATOM 0 HA VAL A 42 7.211 -2.846 -7.387 1.00 0.00 H new ATOM 0 HB VAL A 42 6.827 -4.071 -5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.423 -6.089 -5.281 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.482 -4.608 -5.578 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.810 -5.738 -6.914 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.713 -6.289 -6.028 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.315 -5.945 -7.728 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.527 -4.955 -6.880 1.00 0.00 H new ATOM 614 N GLU A 43 4.770 -3.848 -9.181 1.00 0.00 N ATOM 615 CA GLU A 43 4.433 -4.061 -10.584 1.00 0.00 C ATOM 616 C GLU A 43 4.906 -2.878 -11.425 1.00 0.00 C ATOM 617 O GLU A 43 5.100 -3.004 -12.635 1.00 0.00 O ATOM 618 CB GLU A 43 2.914 -4.236 -10.680 1.00 0.00 C ATOM 619 CG GLU A 43 2.188 -5.319 -10.121 1.00 0.00 C ATOM 620 CD GLU A 43 1.510 -6.256 -11.075 1.00 0.00 C ATOM 621 OE1 GLU A 43 2.099 -7.038 -11.801 1.00 0.00 O ATOM 622 OE2 GLU A 43 0.272 -6.080 -11.110 1.00 0.00 O ATOM 0 H GLU A 43 3.969 -3.672 -8.574 1.00 0.00 H new ATOM 0 HA GLU A 43 4.930 -4.951 -10.969 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.480 -3.331 -10.254 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.678 -4.233 -11.744 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.872 -5.902 -9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.429 -4.909 -9.454 1.00 0.00 H new ATOM 629 N SER A 44 4.853 -1.692 -10.820 1.00 0.00 N ATOM 630 CA SER A 44 4.996 -0.451 -11.569 1.00 0.00 C ATOM 631 C SER A 44 6.431 0.058 -11.509 1.00 0.00 C ATOM 632 O SER A 44 6.713 1.193 -11.905 1.00 0.00 O ATOM 633 CB SER A 44 4.013 0.611 -11.091 1.00 0.00 C ATOM 634 OG SER A 44 4.430 1.192 -9.869 1.00 0.00 O ATOM 0 H SER A 44 4.713 -1.568 -9.817 1.00 0.00 H new ATOM 0 HA SER A 44 4.758 -0.666 -12.611 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.917 1.387 -11.850 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.027 0.165 -10.965 1.00 0.00 H new ATOM 0 HG SER A 44 4.887 0.517 -9.325 1.00 0.00 H new ATOM 640 N ASN A 45 7.357 -0.850 -11.214 1.00 0.00 N ATOM 641 CA ASN A 45 8.775 -0.601 -11.466 1.00 0.00 C ATOM 642 C ASN A 45 9.257 0.605 -10.673 1.00 0.00 C ATOM 643 O ASN A 45 9.924 1.493 -11.199 1.00 0.00 O ATOM 644 CB ASN A 45 9.071 -0.533 -12.962 1.00 0.00 C ATOM 645 CG ASN A 45 8.381 -1.624 -13.759 1.00 0.00 C ATOM 646 OD1 ASN A 45 8.839 -2.776 -13.786 1.00 0.00 O ATOM 647 ND2 ASN A 45 7.246 -1.283 -14.368 1.00 0.00 N ATOM 0 H ASN A 45 7.154 -1.761 -10.802 1.00 0.00 H new ATOM 0 HA ASN A 45 9.358 -1.447 -11.102 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.759 0.439 -13.344 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.148 -0.605 -13.116 1.00 0.00 H new ATOM 0 HD21 ASN A 45 6.714 -1.983 -14.885 1.00 0.00 H new ATOM 0 HD22 ASN A 45 6.909 -0.322 -14.317 1.00 0.00 H new ATOM 654 N GLY A 46 8.867 0.646 -9.400 1.00 0.00 N ATOM 655 CA GLY A 46 9.362 1.674 -8.493 1.00 0.00 C ATOM 656 C GLY A 46 8.943 3.057 -8.974 1.00 0.00 C ATOM 657 O GLY A 46 9.642 4.046 -8.755 1.00 0.00 O ATOM 0 H GLY A 46 8.215 -0.016 -8.978 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.975 1.499 -7.489 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.449 1.618 -8.429 1.00 0.00 H new ATOM 661 N THR A 47 7.687 3.146 -9.414 1.00 0.00 N ATOM 662 CA THR A 47 7.145 4.407 -9.899 1.00 0.00 C ATOM 663 C THR A 47 6.041 4.905 -8.974 1.00 0.00 C ATOM 664 O THR A 47 5.959 6.094 -8.666 1.00 0.00 O ATOM 665 CB THR A 47 6.616 4.281 -11.389 1.00 0.00 C ATOM 666 OG1 THR A 47 5.456 3.395 -11.333 1.00 0.00 O ATOM 667 CG2 THR A 47 7.673 3.781 -12.376 1.00 0.00 C ATOM 0 H THR A 47 7.033 2.364 -9.443 1.00 0.00 H new ATOM 0 HA THR A 47 7.954 5.137 -9.900 1.00 0.00 H new ATOM 0 HB THR A 47 6.350 5.266 -11.773 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.751 2.482 -11.131 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.239 3.720 -13.374 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.515 4.473 -12.388 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.019 2.794 -12.070 1.00 0.00 H new ATOM 675 N LEU A 48 5.046 4.041 -8.774 1.00 0.00 N ATOM 676 CA LEU A 48 3.914 4.380 -7.921 1.00 0.00 C ATOM 677 C LEU A 48 4.353 4.442 -6.462 1.00 0.00 C ATOM 678 O LEU A 48 5.323 3.797 -6.064 1.00 0.00 O ATOM 679 CB LEU A 48 2.804 3.351 -8.191 1.00 0.00 C ATOM 680 CG LEU A 48 1.684 3.269 -7.167 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.647 4.357 -7.408 1.00 0.00 C ATOM 682 CD2 LEU A 48 1.037 1.892 -7.263 1.00 0.00 C ATOM 0 H LEU A 48 5.003 3.110 -9.188 1.00 0.00 H new ATOM 0 HA LEU A 48 3.520 5.371 -8.146 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.362 3.575 -9.162 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.265 2.366 -8.270 1.00 0.00 H new ATOM 0 HG LEU A 48 2.095 3.419 -6.169 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.144 4.277 -6.662 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.121 5.335 -7.331 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.220 4.239 -8.404 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.230 1.817 -6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.634 1.748 -8.266 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.783 1.124 -7.059 1.00 0.00 H new ATOM 694 N THR A 49 3.709 5.329 -5.709 1.00 0.00 N ATOM 695 CA THR A 49 4.208 5.690 -4.379 1.00 0.00 C ATOM 696 C THR A 49 3.083 6.278 -3.542 1.00 0.00 C ATOM 697 O THR A 49 1.941 6.384 -3.997 1.00 0.00 O ATOM 698 CB THR A 49 5.468 6.632 -4.474 1.00 0.00 C ATOM 699 OG1 THR A 49 5.659 7.304 -3.216 1.00 0.00 O ATOM 700 CG2 THR A 49 5.479 7.550 -5.700 1.00 0.00 C ATOM 0 H THR A 49 2.852 5.807 -5.988 1.00 0.00 H new ATOM 0 HA THR A 49 4.551 4.789 -3.870 1.00 0.00 H new ATOM 0 HB THR A 49 6.345 6.009 -4.652 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.443 7.889 -3.273 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.380 8.164 -5.687 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.464 6.946 -6.607 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.601 8.195 -5.680 1.00 0.00 H new ATOM 708 N LEU A 50 3.360 6.464 -2.251 1.00 0.00 N ATOM 709 CA LEU A 50 2.285 6.581 -1.256 1.00 0.00 C ATOM 710 C LEU A 50 2.041 8.044 -0.922 1.00 0.00 C ATOM 711 O LEU A 50 2.965 8.789 -0.596 1.00 0.00 O ATOM 712 CB LEU A 50 2.698 5.718 -0.054 1.00 0.00 C ATOM 713 CG LEU A 50 1.669 5.449 1.020 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.394 4.851 0.437 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.271 4.474 2.034 1.00 0.00 C ATOM 0 H LEU A 50 4.304 6.536 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 50 1.327 6.215 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.039 4.756 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.556 6.195 0.419 1.00 0.00 H new ATOM 0 HG LEU A 50 1.406 6.393 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.323 4.671 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.036 5.545 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.628 3.909 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.542 4.268 2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.536 3.544 1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.164 4.915 2.476 1.00 0.00 H new ATOM 727 N SER A 51 0.828 8.502 -1.241 1.00 0.00 N ATOM 728 CA SER A 51 0.438 9.873 -0.930 1.00 0.00 C ATOM 729 C SER A 51 -0.057 9.963 0.512 1.00 0.00 C ATOM 730 O SER A 51 0.341 10.857 1.260 1.00 0.00 O ATOM 731 CB SER A 51 -0.608 10.391 -1.906 1.00 0.00 C ATOM 732 OG SER A 51 -0.720 11.802 -1.846 1.00 0.00 O ATOM 0 H SER A 51 0.109 7.949 -1.708 1.00 0.00 H new ATOM 0 HA SER A 51 1.316 10.510 -1.036 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.343 10.089 -2.919 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.574 9.938 -1.680 1.00 0.00 H new ATOM 0 HG SER A 51 -1.398 12.104 -2.486 1.00 0.00 H new ATOM 738 N HIS A 52 -0.640 8.854 0.970 1.00 0.00 N ATOM 739 CA HIS A 52 -1.052 8.730 2.359 1.00 0.00 C ATOM 740 C HIS A 52 -1.692 7.364 2.603 1.00 0.00 C ATOM 741 O HIS A 52 -2.416 6.850 1.746 1.00 0.00 O ATOM 742 CB HIS A 52 -2.043 9.833 2.815 1.00 0.00 C ATOM 743 CG HIS A 52 -3.212 9.971 1.885 1.00 0.00 C ATOM 744 ND1 HIS A 52 -3.228 10.237 0.555 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 -4.508 9.683 2.230 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -4.523 10.110 0.129 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -5.274 9.776 1.154 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.835 8.033 0.397 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.142 8.845 2.948 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.405 9.601 3.817 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.518 10.786 2.878 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.849 9.422 3.221 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.870 10.260 -0.883 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.281 9.615 1.126 1.00 0.00 H new ATOM 756 N PHE A 53 -1.663 6.942 3.864 1.00 0.00 N ATOM 757 CA PHE A 53 -2.501 5.840 4.323 1.00 0.00 C ATOM 758 C PHE A 53 -3.975 6.191 4.153 1.00 0.00 C ATOM 759 O PHE A 53 -4.320 7.217 3.568 1.00 0.00 O ATOM 760 CB PHE A 53 -2.246 5.444 5.800 1.00 0.00 C ATOM 761 CG PHE A 53 -0.873 4.868 6.012 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.299 5.580 5.757 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.797 3.633 6.663 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.544 5.059 6.127 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.430 3.068 6.977 1.00 0.00 C ATOM 766 CZ PHE A 53 1.600 3.788 6.725 1.00 0.00 C ATOM 0 H PHE A 53 -1.068 7.347 4.586 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.234 4.983 3.705 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.371 6.321 6.435 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.994 4.716 6.112 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.245 6.542 5.270 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.706 3.112 6.925 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.448 5.625 5.956 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.480 2.081 7.412 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.557 3.364 6.992 1.00 0.00 H new ATOM 776 N GLY A 54 -4.832 5.234 4.501 1.00 0.00 N ATOM 777 CA GLY A 54 -6.261 5.369 4.271 1.00 0.00 C ATOM 778 C GLY A 54 -6.557 5.516 2.783 1.00 0.00 C ATOM 779 O GLY A 54 -5.707 5.268 1.932 1.00 0.00 O ATOM 0 H GLY A 54 -4.557 4.357 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.782 4.497 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.640 6.237 4.810 1.00 0.00 H new ATOM 783 N LYS A 55 -7.836 5.753 2.487 1.00 0.00 N ATOM 784 CA LYS A 55 -8.294 5.821 1.107 1.00 0.00 C ATOM 785 C LYS A 55 -8.252 7.258 0.600 1.00 0.00 C ATOM 786 O LYS A 55 -8.083 8.202 1.367 1.00 0.00 O ATOM 787 CB LYS A 55 -9.715 5.279 0.947 1.00 0.00 C ATOM 788 CG LYS A 55 -10.760 6.022 1.779 1.00 0.00 C ATOM 789 CD LYS A 55 -12.186 5.673 1.396 1.00 0.00 C ATOM 790 CE LYS A 55 -12.688 4.410 1.969 1.00 0.00 C ATOM 791 NZ LYS A 55 -14.094 4.166 1.620 1.00 0.00 N ATOM 0 H LYS A 55 -8.566 5.900 3.184 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.619 5.198 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.997 5.333 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.725 4.225 1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.607 5.791 2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.612 7.096 1.663 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.841 6.485 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.252 5.614 0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.077 3.582 1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.584 4.438 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.406 3.269 2.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.682 4.943 1.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.191 4.114 0.586 1.00 0.00 H new ATOM 805 N CYS A 56 -8.331 7.401 -0.720 1.00 0.00 N ATOM 806 CA CYS A 56 -8.065 8.683 -1.362 1.00 0.00 C ATOM 807 C CYS A 56 -9.067 9.731 -0.887 1.00 0.00 C ATOM 808 O CYS A 56 -8.826 10.934 -1.070 1.00 0.00 O ATOM 809 CB CYS A 56 -8.074 8.550 -2.883 1.00 0.00 C ATOM 810 SG CYS A 56 -6.893 7.346 -3.536 1.00 0.00 S ATOM 811 OXT CYS A 56 -10.194 9.375 -0.513 1.00 0.00 O ATOM 0 H CYS A 56 -8.576 6.648 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.067 9.013 -1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -9.077 8.268 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.861 9.525 -3.322 1.00 0.00 H new